ChemSpider 2D Image | Methyl (3beta,5beta)-3-({[2-(dimethylamino)ethyl]amino}methyl)-3-hydroxy-12-oxocholan-24-oate | C30H52N2O4

Methyl (3β,5β)-3-({[2-(dimethylamino)ethyl]amino}methyl)-3-hydroxy-12-oxocholan-24-oate

  • Molecular FormulaC30H52N2O4
  • Average mass504.745 Da
  • Monoisotopic mass504.392700 Da
  • ChemSpider ID76794748

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3β,5β)-3-({[2-(Diméthylamino)éthyl]amino}méthyl)-3-hydroxy-12-oxocholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-[[[2-(dimethylamino)ethyl]amino]methyl]-3-hydroxy-12-oxo-, methyl ester, (3β,5β)- [ACD/Index Name]
Methyl (3β,5β)-3-({[2-(dimethylamino)ethyl]amino}methyl)-3-hydroxy-12-oxocholan-24-oate [ACD/IUPAC Name]
Methyl-(3β,5β)-3-({[2-(dimethylamino)ethyl]amino}methyl)-3-hydroxy-12-oxocholan-24-oat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 587.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.7±6.0 kJ/mol
Flash Point: 309.0±27.3 °C
Index of Refraction: 1.517
Molar Refractivity: 143.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 3.73
ACD/KOC (pH 7.4): 17.67
Polar Surface Area: 79 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 474.3±3.0 cm3

Click to predict properties on the Chemicalize site


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